AB INITIO POTENTIAL CURVES FOR $Li_{2}$H: EXPLORATIONS OF POSSIBLE REACTION PATHS

Ab initio calculations on the system $Li_{2} H$ are reported for the $C_{2} v$ ($Li_{2}$ + H) and linear (LiH + Li) symmetries. A double-zeta Gaussian basis set was used. We present self-consistent-field potential curves for low-lying states of different symmetries. Correlated energies were obtained, where necessary, to pinpoint level crossings and minimum energy geometries. The most stable configuration is a charge transfer $^{2}A_{1}$ Charge transfer states for $^{2}B_{2}$, $^{2}B_{1}$, also show minima below the asymptotes.